Structure of PDB 4or2 Chain A Binding Site BS01

Receptor Information
>4or2 Chain A (length=360) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDK
SPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAY
IQKYLIPVRYLEWSNIESIIAIAFSCLGILVTLFVTLIFVLYRDTPVVKS
SSRELCYIILAGIFLGYVCPFTLIAKPTTTSCYLQRLLVGLSSAMCYSAL
VTKTNRIARILARKPRFMSAWAQVIIASILISVQLTLVVTLIIMEPPMPI
LSYPSIKEVYLICNTSNLGVVAPLGYNGLLIMSCTYYAFKTRNVPANFNE
AKYIAFTMYTTCIIWLAFVPIYFGSNYKIITTCFAVSLSVTVALGCMFTP
KMYIIIAKPE
Ligand information
Ligand IDFM9
InChIInChI=1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22)
InChIKeyWIVGIKIKQHUFOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)Nc1cc(ncn1)c2csc(n2)N(C)C(=O)c3ccc(cc3)F
ACDLabs 12.01Fc1ccc(cc1)C(=O)N(c3nc(c2ncnc(NC(C)C)c2)cs3)C
CACTVS 3.385CC(C)Nc1cc(ncn1)c2csc(n2)N(C)C(=O)c3ccc(F)cc3
FormulaC18 H18 F N5 O S
Name4-fluoro-N-methyl-N-{4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl}benzamide
ChEMBLCHEMBL566581
DrugBank
ZINCZINC000045245958
PDB chain4or2 Chain A Residue 1901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4or2 Structure of a class C GPCR metabotropic glutamate receptor 1 bound to an allosteric modulator
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R661 V664 V753 P756 L757 N760 I797 W798 F801 Y805 T815 A818
Binding residue
(residue number reindexed from 1)		R186 V189 V270 P273 L274 N277 I314 W315 F318 Y322 T332 A335
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0022900 electron transport chain
Cellular Component
GO:0016020 membrane
GO:0042597 periplasmic space

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Biological Process
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Cellular Component
External links
PDB RCSB:4or2, PDBe:4or2, PDBj:4or2
PDBsum4or2
PubMed24603153
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q13255|GRM1_HUMAN Metabotropic glutamate receptor 1 (Gene Name=GRM1)

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